Pyriproxyfen_CONF294_octanol

Title:	Pyriproxyfen_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349186
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF294_octanol
O	2.109313	1.571910	1.020174
O	3.513300	-0.829694	0.725960
O	-2.967053	2.293156	-0.987788
N	2.751737	-2.545480	-0.599840
C	3.431239	0.065756	-0.385908
C	3.262850	1.451465	0.211301
C	4.685512	-0.001829	-1.235356
C	0.890188	1.717672	0.454497
C	0.645683	1.821433	-0.910724
C	-0.184082	1.788612	1.343388
C	-1.711793	2.057588	-0.485893
C	3.174815	-2.113955	0.568486
C	-0.655768	1.981337	-1.374129
C	-1.473961	1.966143	0.881158
C	-4.014289	1.499320	-0.623150
C	3.288988	-2.936862	1.695481
C	-5.278805	2.071006	-0.707898
C	-3.867314	0.174190	-0.228360
C	2.933874	-4.260692	1.560951
C	2.407260	-3.828285	-0.711328
C	2.479244	-4.729681	0.329149
C	-6.396885	1.314374	-0.393650
C	-4.997034	-0.567949	0.089843
C	-6.263720	-0.006805	0.013305
H	2.564552	-0.194246	-0.997773
H	4.103988	1.675811	0.870553
H	3.276128	2.199384	-0.587615
H	5.574427	0.255471	-0.656784
H	4.824624	-0.997776	-1.654166
H	4.611576	0.696361	-2.070056
H	1.443619	1.777050	-1.639269
H	0.000412	1.716511	2.408149
H	-0.837264	2.055414	-2.439124
H	-2.289593	2.033317	1.590619
H	3.645877	-2.536976	2.635243
H	-5.381694	3.102227	-1.022506
H	-2.889636	-0.286820	-0.169566
H	3.012444	-4.929351	2.408483
H	2.062714	-4.143854	-1.689710
H	2.191991	-5.761832	0.186180
H	-7.378171	1.766192	-0.463057
H	-4.878039	-1.598116	0.400447
H	-7.137755	-0.592285	0.266235

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.414012
O1	C8	1.351852
O2	C5	1.429970
O2	C12	1.337422
O3	C11	1.372249
O3	C15	1.363759
N4	C12	1.315369
N4	C20	1.332923
C5	C6	1.518289
C5	H25	1.092303
C5	C7	1.516354
C6	H26	1.091997
C6	H27	1.094452
C7	H29	1.089341
C7	H30	1.090715
C7	H28	1.091384
C8	C10	1.396143
C8	C9	1.390819
C9	H31	1.081411
C9	C13	1.390715
C10	C14	1.381652
C10	H32	1.083029
C11	C14	1.390595
C11	C13	1.382015
C12	C16	1.400118
C13	H33	1.082886
C14	H34	1.083099
C15	C18	1.390478
C15	C17	1.390327
C16	H35	1.081865
C16	C19	1.377218
C17	H36	1.083043
C17	C22	1.386127
C18	C23	1.388629
C18	H37	1.082516
C19	H38	1.082399
C19	C21	1.394265
C20	C21	1.378510
C20	H39	1.084217
C21	H40	1.080875
C22	H41	1.082534
C22	C24	1.388834
C23	H42	1.082533
C23	C24	1.387528
C24	H43	1.081988

Solvation input


CPCM Dielectric	-0.02510641Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07729736	Eh
Nuclear Repulsion	1883.73520514	Eh
Electronic Energy	-2937.81250250	Eh
One Electron Energy	-5174.64780084	Eh
Two Electron Energy	2236.83529834	Eh
Potential Energy	-2103.55774709	Eh
Kinetic Energy	1049.48044973	Eh
Virial Ratio	2.00438012
Dispersion correction	-0.018033960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40568	-5.69020	0.71548
y	-3.64808	2.85316	-0.79492
z	-2.57491	2.53542	-0.03949
μ [Debye]			2.72029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07729736	Eh
Final Single Point Energy	-1054.09533132
CPCM Dielectric	-0.02510641	Eh
Nuclear Repulsion	1883.73520514	Eh
Dispersion correction	-0.018033960	Eh

Report data

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